N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 703466
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-25-23(29)20-16-27(15-13-19-10-6-3-7-11-19)17-21(22(20)28)24(30)26-14-12-18-8-4-2-5-9-18/h3,6-8,10-11,16-17H,2,4-5,9,12-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: TXVSRESWALXRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N'-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.080123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7532053
• LogD (pH = 7.4): 2.7532058
• Log P: 2.7532058
• 摩尔折射率: 119.1381 cm^3
• 极化性: 44.843212 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -7.15
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8